8DD5
| Crystal structure of KAT6A in complex with inhibitor CTx-648 (PF-9363) | Descriptor: | 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide, Histone acetyltransferase KAT6A, ZINC ION | Authors: | Greasley, S.E, Johnson, E, Brodsky, O. | Deposit date: | 2022-06-17 | Release date: | 2023-07-05 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Targeting KAT6A/KAT6B dependencies in breast cancer with a novel selective, orally bioavailable KAT6 inhibitor, CTx-648/PF-9363 To Be Published
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8V4U
| Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | Authors: | Greasley, S.E, Ferre, R.A, Liu, W. | Deposit date: | 2023-11-29 | Release date: | 2024-05-15 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.819 Å) | Cite: | A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19. J.Med.Chem., 67, 2024
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5WHR
| Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | Deposit date: | 2017-07-18 | Release date: | 2017-12-27 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate. J. Med. Chem., 60, 2017
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6DKB
| Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b. | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-05-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem., 61, 2018
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6DKI
| Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-05-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem., 61, 2018
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6DKG
| Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-05-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem., 61, 2018
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6DKW
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4TYO
| PPIase in complex with a non-phosphate small molecule inhibitor. | Descriptor: | 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine, GLYCEROL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Greasley, S.E, Ferre, R.A. | Deposit date: | 2014-07-08 | Release date: | 2014-08-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket. Bioorg.Med.Chem.Lett., 24, 2014
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7U29
| Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2022-02-23 | Release date: | 2022-03-09 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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7U28
| Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | Deposit date: | 2022-02-23 | Release date: | 2022-03-09 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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4DCH
| Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | Descriptor: | (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Greasley, S.E, Hickey, M, Feng, J, Garcia, E. | Deposit date: | 2012-01-17 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS. J.Biol.Chem., 287, 2012
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6D1Y
| Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor | Descriptor: | 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6D22
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6D20
| Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6D1Z
| Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ... | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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7TLL
| Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | Deposit date: | 2022-01-18 | Release date: | 2022-01-26 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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4FAD
| Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | Descriptor: | 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Greasley, S.E, Knighton, D.R, LaFleur Rogers, C.M. | Deposit date: | 2012-05-22 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR Bioorg.Med.Chem.Lett., 22, 2012
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7RFU
| Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFW
| Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.729 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFS
| Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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6WF5
| Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2) | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACE-MET-LEU-GLY-PRO-NH2, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFG
| Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology | Descriptor: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFO
| Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFN
| Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WF3
| Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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